2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid

C18H18O3S2 — CID 58554631

IUPAC2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
SMILESCC(C)(C)C(=O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C18H18O3S2/c1-18(2,3)16(19)12-8-4-6-10-14(12)22-23-15-11-7-5-9-13(15)17(20)21/h4-11H,1-3H3,(H,20,21)
InChIKeyZTVNEELBQNCHAB-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.41
Rot. Bonds5

About 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid

2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid (PubChem CID 58554631) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
PubChem CID58554631
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Name2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
SMILESCC(C)(C)C(=O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C18H18O3S2/c1-18(2,3)16(19)12-8-4-6-10-14(12)22-23-15-11-7-5-9-13(15)17(20)21/h4-11H,1-3H3,(H,20,21)
InChIKeyZTVNEELBQNCHAB-UHFFFAOYSA-N
XLogP5.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
1-(2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 11586385
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
CID 11121295
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid
CID 154984029
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
2-(2-hydroxy-2,2-diphenylacetyl)benzoic acid
CID 174743902
2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
CID 89488713

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid?
The IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid (CID 58554631) is 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid is CC(C)(C)C(=O)c1ccccc1SSc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid?
The InChIKey is ZTVNEELBQNCHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-18(2,3)16(19)12-8-4-6-10-14(12)22-23-15-11-7-5-9-13(15)17(20)21/h4-11H,1-3H3,(H,20,21).
What are the key properties of 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid?
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid has a molecular weight of 346.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid is sourced from PubChem (CID 58554631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).